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CHEMDIV-ZINC06752914

 MMsINC code: MMs01016092
Type: Neutral
Formula: C21H21N3O2
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCC)C2=O)c1ccc(cc1)C
InChI:   InChI=1/C21H21N3O2/c1-3-12-24-20(14-10-8-13(2)9-11-14)17-18(22-23-19(17)21(24)26)15-6-4-5-7-16(15)25/h4-11,20,25H,3,12H2,1-2H3,(H,22,23)/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -4.94041  SlogP: 4.14142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197845  Sterimol/B1: 2.41026  Sterimol/B2: 4.35793  Sterimol/B3: 5.62444
  Sterimol/B4: 7.75085  Sterimol/L: 15.097 
 
 Surface and Volume Properties
  Accessible surface: 590.017  Positive charged surface: 368.414  Negative charged surface: 221.604  Volume: 339.75
  Hydrophobic surface: 426.282  Hydrophilic surface: 163.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.